chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate

C15H20ClNO4 — CID 171393372

IUPACchloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCCl
InChIInChI=1S/C15H20ClNO4/c1-2-3-9-13(14(18)21-11-16)17-15(19)20-10-12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3,(H,17,19)/t13-/m0/s1
InChIKeyAORKRNYPAOTDBE-ZDUSSCGKSA-N
MW313.78 g/mol
LogP3.21
Rot. Bonds8

About chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate

chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 171393372) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namechloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
PubChem CID171393372
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Namechloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCCl
InChIInChI=1S/C15H20ClNO4/c1-2-3-9-13(14(18)21-11-16)17-15(19)20-10-12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3,(H,17,19)/t13-/m0/s1
InChIKeyAORKRNYPAOTDBE-ZDUSSCGKSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840
methyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 3679515
2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate
CID 102186503
4-bromo-2-(phenylmethoxycarbonylamino)octanoic acid
CID 67840637
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexanoic acid
CID 10737503
benzyl N-[(4S)-5-oxononan-4-yl]carbamate
CID 10732336
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
CID 10669075
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005

Frequently Asked Questions

What is the IUPAC name of chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate (CID 171393372) is chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate is CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCCl.
What is the InChIKey of chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is AORKRNYPAOTDBE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-2-3-9-13(14(18)21-11-16)17-15(19)20-10-12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3,(H,17,19)/t13-/m0/s1.
What are the key properties of chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate?
chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 313.78 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 171393372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).